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INDONESIA
JURNAL KIMIA SAINS DAN APLIKASI
Published by Universitas Diponegoro
ISSN : 14108917     EISSN : 25979914     DOI : -
Core Subject : Science, Engineering,
Chemical Engineering, Chemistry & Bioengineering Chemistry Engineering
urnal Kimia Sains dan Aplikasi (p-ISSN: 1410-8917) and e-ISSN: 2597-9914) is published by Department of Chemistry, Diponegoro University. This journal is published four times per year and publishes research, review and short communication in field of Chemistry.
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Articles 812 Documents
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Modified-ZrO₂ Supported Bimetallic Ruthenium-Tin Catalysts for Selective Hydrogenolysis of Furfuryl Alcohol to 1,5-Pentanediol Bodoi, Thea Seventina Desiani; Mustari, Ikhsan; Nurfitriani, Anggita; Ridhoni, Arif; Almervanka, Firza; Azzahra, Atina Sabila; Irawati, Utami; Rodiansono, Rodiansono
Jurnal Kimia Sains dan Aplikasi Vol 29, No 1 (2026): Volume 29 Issue 1 Year 2026
Publisher : Chemistry Department, Faculty of Sciences and Mathematics, Diponegoro University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.14710/jksa.29.1.64-72

Abstract

Biomass-derived platform C5-furanic compounds such as furfural (FFald) and furfuryl alcohol (FFalc) can be converted into 1,5-pentanediol (1,5-PeD), an important intermediate for textiles and plastics, via catalytic hydrogenolysis reaction. However, catalyst selectivity for the hydrogenolysis reaction of FFalc to 1,5-PeD remains a challenge. In this study, modification of ZrO2 with metal oxides such as TiO2(R), TiO2(A), g-Al2O3, and active carbon (C) as the supports of bimetallic ruthenium-tin (Ru-Sn) catalysts for the selective hydrogenolysis of furfuryl alcohol (FFalc) to 1,5-pentanediol (1,5-PeD) has been investigated systematically. The modified-ZrO2 supports were prepared by physical mixing using oxalic acid as a binder at room temperature, followed by calcination under N2 at 300°C (ramping 2.5°C min−1) for 2 h. The supported Ru-Sn catalysts were synthesised by using the coprecipitation-hydrothermal method at 150°C for 24 h and reduced with H2 at 400°C (ramping 3.3°C min−1) for 2 h. The synthesised catalysts were characterised by means of XRD, H2-TPR, and NH3-TPD. The pristine structures of ZrO2, TiO2, and g-Al2O3 were maintained during the preparation of catalysts. Ru-Sn/ZrO2-TiO2(A) catalyst (Ru = 4 wt%, Sn = 1.30 wt%, ZrO2 = 67 wt%, and TiO2 (A) = 33 wt%) with calcination temperature of 300°C gave the highest yield of 1,5-PeD (72%) at 140°C, H2 10 bar for 3 h.
Enhanced Electro-Degradation of Direct Black 38 Dye Using Copper Oxide–Modified Graphite Electrode and CaCl₂ as Supporting Electrolyte Marwati, Siti; Padmaningrum, Regina Tutik; Yosephine Louise, Isana Supiah; Dewandaru, Grandis Wahyuning
Jurnal Kimia Sains dan Aplikasi Vol 29, No 1 (2026): Volume 29 Issue 1 Year 2026
Publisher : Chemistry Department, Faculty of Sciences and Mathematics, Diponegoro University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.14710/jksa.29.1.22-29

Abstract

The dyes used in the textile industry generate substantial waste, posing significant environmental hazards. Because textile industries discharge large amounts of effluents, it is essential to develop effective methods to reduce the presence of reactive textile dyes. This work evaluated the removal of Direct Black 38 (DB-38) using the bare graphite electrode (GE) modified by copper oxide to form a graphite/Cu/Cu-oxide (GE/Cu/Cu-oxide). The electrode was prepared by electrodeposition. Electro-degradation of 50 ppm DB-38 dye was conducted at different applied potentials, reaction times, and CaCl2 concentrations as supporting electrolytes. The X-ray diffraction patterns showed the highest peak at 2θ = 36.55, corresponding to graphite/Cu2O, and at 2θ = 38.73, corresponding to graphite/CuO. The GE/Cu/Cu-oxide electrode is eleven times more reactive than bare graphite. The GE/Cu/Cu-oxide electrode achieved a 99.08% electro-degradation efficiency of DB-38, with a reduction of 97.50% in COD, and 40.60% in TDS after 60 minutes, when 0.03 M CaCl2 was used as the supporting electrolyte at a potential 12 V. Thus, the proposed process demonstrated promising results for dye treatment in various aqueous matrices, utilizing low-cost, readily available electrodes that have not been previously applied for this purpose.
Determination of Kinetic and Thermodynamic Parameters of Pb(II) Ion Adsorption Using Dithizone-Immobilized Coal Fly Ash Rizal B., Muh; Mudasir, Mudasir; Siswanta, Dwi; Muharmi, Melvi; Ardina, Vebria; Setyawan, Teguh; Jaya, Nur; Permatasari, Defia Indah; Tanjung, Revi Maylina
Jurnal Kimia Sains dan Aplikasi Vol 29, No 1 (2026): Volume 29 Issue 1 Year 2026
Publisher : Chemistry Department, Faculty of Sciences and Mathematics, Diponegoro University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.14710/jksa.29.1.1-9

Abstract

The immobilization of dithizone on the surface of coal fly ash was successfully achieved, as evidenced by Fourier-transform infrared (FT-IR) and X-ray diffraction (XRD) characterization. The dithizone-immobilized coal fly ash (CFA-Dzt) was then used for Pb(II) ion adsorption. The parameters studied included the effects of pH, kinetics, and thermodynamics on Pb(II) ion adsorption using a batch experimental system. The results showed that the optimum pH for Pb(II) adsorption using CFA-Dzt was 5. The adsorption kinetics of Pb(II) ions followed the pseudo-second-order kinetic model, with an adsorption activation energy of 27.280 kJ mol−1. The Langmuir isotherm model best described the adsorption behavior, with a maximum adsorption capacity of 34.13 mg g−1. Thermodynamic analysis revealed Gibbs free energy changes (ΔG°) of 24.630, 25.850, 26.810, and 28.550 kJ mol−1 at 293, 303, 313, and 323 K, respectively. The enthalpy change (ΔH°) of the adsorption at this temperature range was +12.770 kJ mol−1, indicating that Pb(II) ion adsorption on the adsorbent is an endothermic process, and its entropy change (ΔS°) was +127.290 J mol−1, suggesting that the adsorption of Pb(II) ion on CFA-Dzt is dominantly driven by the entropic factor.
In Silico Study of Organo-selenium with PPAR-γ and NF-κB Receptors for Cardiovascular Protection Shalihat, Ayu; Suhandi, Cecep; Hasanah, Aliya Nur; Mutakin, Mutakin
Jurnal Kimia Sains dan Aplikasi Vol 29, No 1 (2026): Volume 29 Issue 1 Year 2026
Publisher : Chemistry Department, Faculty of Sciences and Mathematics, Diponegoro University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.14710/jksa.29.1.30-38

Abstract

Cardiovascular disease (CVD) continues to represent a significant global health challenge, leading to the need for new and more effective therapeutic approaches. Organo-selenium compounds have potential as antioxidants and anti-inflammatory agents, which may help protect the heart and vascular system. However, the molecular mechanisms by which Organo-selenium exerts its cardioprotective effects are still not fully understood. The interaction with key regulatory pathways such as peroxisome proliferator-activated receptor gamma (PPAR-γ) and nuclear factor kappa B (NF-κB) has not been clearly defined. Therefore, this study aims to investigate the molecular interactions between organo-selenium compounds and the PPAR-γ and NF-κB-inducing kinase receptors in the context of cardiovascular protection. Molecular docking simulations were performed using the ligand-binding domain of PPAR-γ and the 20 organo-selenium ligands. The binding affinities and interactions between organo-selenium and receptors were analyzed. Among the screened organo-selenium ligands, compound 13 exhibited the most favorable binding affinity toward both PPAR-γ and NF-κB compared to the native ligand. Based on these results, compound 13 was selected for molecular dynamics simulations. The molecular dynamics study, using parameters such as RMSD, RMSF, SASA, and the Gyration plot, shows that compound 13 with PPAR-γ exhibits better stability and flexibility. At the same time, the NF-κB interaction, though stable, may be less energetically favorable than the native ligand. These interactions suggest that compound 13 (Ebselen) may modulate PPAR-γ activity, thereby influencing cell signaling pathways involved in cardiac protection. Overall, the findings suggest that modulation of the PPAR-γ pathway by compound 13 may represent a promising mechanism in cell signaling for cardiovascular protection.
Characterization of Biosurfactants from Endophytic Bacteria Isolated from Geothermal Fern Leaves D9 Fadilla, Shobakhatun Nur; Cahyono, Bambang; Aminin, Agustina L. N.
Jurnal Kimia Sains dan Aplikasi Vol 29, No 2 (2026): Volume 29 Issue 2 Year 2026
Publisher : Chemistry Department, Faculty of Sciences and Mathematics, Diponegoro University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.14710/jksa.29.2.111-118

Abstract

Biosurfactants are surface-active compounds synthesized by microorganisms. These compounds offer several advantages, including low toxicity, high compatibility, and biodegradability. Biosurfactants can be isolated relatively quickly, a property that renders them potentially applicable in industrial settings. One type of microorganism that produces biosurfactants is endophytic bacteria, which live within plant tissues. The present study focuses on the characterization of biosurfactants produced by endophytic bacteria isolated from geothermal ferns in the area around the Gedong Songo hot spring in Semarang Regency. Isolate 9 (D9) demonstrated the optimal oil-spreading capability and was consequently selected for further production and characterization. The optimal growth curve for biosurfactant production by isolate D9 (BS-D9) occurred in the early stationary phase, approximately 132 hours post-inoculation, with an oil-spreading diameter of 5.1 centimeters. The emulsification index (E24) of BS-D9 reached 95%, which is nearly equivalent to SDS at 1000 ppm, suggesting a high emulsification capacity. The methylene blue test indicated that BS-D9 is an anionic biosurfactant, whereas the negative Biuret test result indicated that it does not belong to the lipopeptide group. Fourier-transform infrared (FTIR) spectroscopy indicates that BS-D9 falls within the glycolipid category. This classification is supported by a distinctive absorption peak corresponding to glycosidic bonds, potentially of the rhamnolipid type. Rhamnolipids are widely recognized for their high emulsification efficiency, stability, and environmental compatibility, making them attractive for various industrial applications. These results indicate that BS-D9 has potential applications as a surface-active agent with environmentally friendly properties.
Enhanced Bio-Oil Production from Agricultural Waste via NiCl₂-Assisted Pyrolysis: A Comparative Study of Candlenut and Coffee Shells Wulandari, Yeni Ria; Firmansyah, Muhammad Arif; Variyana, Yeni; Haryono, Tri; Sukma, Vinda Avri; Sudibyo, Sudibyo; Purwanto, Nurjan Didik
Jurnal Kimia Sains dan Aplikasi Vol 29, No 2 (2026): Volume 29 Issue 2 Year 2026
Publisher : Chemistry Department, Faculty of Sciences and Mathematics, Diponegoro University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.14710/jksa.29.2.119-131

Abstract

Indonesia’s limited fossil fuel reserves, coupled with increasing national energy demand, highlight the need for alternative and renewable fuel sources. Biomass-derived bio-oil produced through pyrolysis represents a promising solution that can both reduce dependence on petroleum-based fuels and mitigate environmental pollution from underutilized biomass waste. This study investigates the production of bio-oil from candlenut shells and coffee shells through pyrolysis at varying temperatures (250, 350, and 450°C), conducted with and without a NiCl2 catalyst. The bio-oil was characterized for yield, density, and viscosity. The highest bio-oil yields from non-catalytic pyrolysis were achieved at 450°C, amounting to 39.14% for candlenut shells and 41.80% for coffee shells. Catalytic pyrolysis using NiCl2 enhanced the bio-oil yield, producing up to 55.78% (candlenut shells at 450°C) and 58.05% (coffee shells at 350°C). Density measurements showed the highest values in catalytic pyrolysis at 250°C, while the lowest densities were observed in non-catalytic pyrolysis at 450°C. Viscosity followed a similar trend, decreasing with increasing temperature and the presence of the catalyst. FTIR analysis confirmed the presence of functional groups including C–O, C=O, C=C, C≡C, C–H, and O–H. Overall, this study demonstrates the potential of candlenut and coffee shell waste as feasible feedstocks for bio-oil production, offering alternative renewable energy sources for future applications.
STITCH Analysis, ADMET Profiling, Molecular Docking, DFT, and Molecular Dynamics of Compound from Eleutherine americana L. Merr as Cyclooxygenase-2 Inhibitor Faadila, Ayu; Utami, Wiji; Aisyah, Aisyah
Jurnal Kimia Sains dan Aplikasi Vol 29, No 2 (2026): Volume 29 Issue 2 Year 2026
Publisher : Chemistry Department, Faculty of Sciences and Mathematics, Diponegoro University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.14710/jksa.29.2.132-148

Abstract

Dayak onion (Eleutherine americana (L.) Merr) is known to have potential as an inflammatory pathway modulator as it contains active compounds such as eleutherine, isoleutherine, and eleutol. They are known to have anti-inflammatory, antioxidant, and anti-cancer activities. This study explored the potential of Eleutherine americana (L.) Merr bioactive compounds as COX-2 enzyme inhibitors using an in silico approach. The data were obtained using Lipinski’s rule of 5, ADMET profile prediction, molecular docking, and molecular dynamics simulation. The molecular docking results showed that eleutherin, isoeleutherin, and elecanacin had strong binding affinities of −8.09, −8.19, and −8.06 kcal/mol to the active site of COX-2 with amino acid residues SER530, ALA527, SER353, HIS90, PHE518, LEU384, and PHE381. Meanwhile, MD analysis showed that eleutherin formed stable RMSD Cα interactions at a distance of 1.4 Å for 100 ns with COX-2, while isoeleutherin showed slight fluctuations of 2.5 Å at 75 ns with an average radius of gyration of 24 Å. The findings demonstrate potential for further development, particularly in the exploration of new herbal-based drug discovery using Eleutherine americana (L.) Merr, and can be studied further in vitro and in vivo to validate the drug candidate as a COX-2 inhibitor in anti-inflammatory therapy.
Encapsulation of Urea-Ammonium Nitrate (UAN) Solution Fertilizer in Silica-Cellulose Matrix for Slow-Release Nitrogen and Improved Growth of Pakcoy (Brassica rapa L.) Permatasari, Rizki; Azmiyawati, Choiril; Sriatun, Sriatun
Jurnal Kimia Sains dan Aplikasi Vol 29, No 2 (2026): Volume 29 Issue 2 Year 2026
Publisher : Chemistry Department, Faculty of Sciences and Mathematics, Diponegoro University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.14710/jksa.29.2.73-81

Abstract

Nitrogen (N) is an essential macronutrient required for plant growth; however, its absorption efficiency remains relatively low due to significant nitrogen loss to the environment. To overcome this limitation, the development of slow-release fertilizers (SRF) is crucial, enabling controlled, gradual nutrient release. This study aims to develop and evaluate a cellulose-modified mesoporous silica matrix as an encapsulation material for Urea-Ammonium Nitrate (UAN) fertilizer, a liquid formulation containing urea, ammonium, and nitrate. The material was synthesized using the sol-gel method with variations including pure silica, non-calcined silica-cellulose, silica-cellulose calcined at 550°C and 700°C, and cross-linking with glutaraldehyde. Characterization techniques included Fourier Transform Infrared Spectroscopy (FTIR) for functional group identification, Scanning Electron Microscopy combined with Energy Dispersive X-ray (SEM-EDX) for morphology and elemental composition, and Gas Sorption Analyzer (GSA) for surface area and pore size analysis. The results showed that the silica-cellulose composite calcined at 550°C (SSCGK550) had the highest fertilizer release value of 893.7 ppm. Plant growth test results show that plants treated with SSCGK550 had the highest growth, with a length of 8 cm and 8 leaves per stem by day 15, whereas plants treated with conventional fertilizer (control) showed a lower growth response, with an average height of 5 cm and only 3 leaves per stem by day 15. These findings demonstrate the success of encapsulating UAN fertilizer in a silica-cellulose matrix and highlight its potential as an efficient slow-release fertilizer to support sustainable agriculture.
Synthesis of a Slow-Release Fertilizer Composite Based on Microcrystalline Cellulose from Coconut Husk Waste Andini, Vicka; Dwiwibangga, Yoravika; Safniyeti, Safniyeti; Az Zahra, Nasywa; Anis, Ulfah; Elfia, Mega
Jurnal Kimia Sains dan Aplikasi Vol 29, No 2 (2026): Volume 29 Issue 2 Year 2026
Publisher : Chemistry Department, Faculty of Sciences and Mathematics, Diponegoro University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.14710/jksa.29.2.149-160

Abstract

This study reports the synthesis and evaluation of a biodegradable slow-release fertilizer based on microcrystalline cellulose (MCC) extracted from coconut husk waste from Seluma Regency, Bengkulu Province. MCC was prepared through sequential acid washing, alkaline delignification, bleaching, and acid hydrolysis. A composite fertilizer was synthesized by incorporating maleate-containing polymer segments into MCC through limited radical grafting and/or esterification, followed by incorporation of polydihydroxymethylurea potassium phosphate (PDMU–KP) using citric acid as an interaction agent. Fourier transform infrared (FTIR) analysis indicates the presence of carbonyl, amide, and phosphate-related functional groups associated with the composite structure. Scanning electron microscopy (SEM) revealed a dense and agglomerated composite morphology with a rough, layered surface and crystalline aggregates, while energy-dispersive X-ray (EDX) analysis verified the presence of C, N, O, P, and K elements within the copolymer matrix. X-ray diffraction (XRD) analysis showed a reduction in cellulose crystallinity after copolymerization, indicating the formation of a polymer composite. Nutrient release tests conducted in distilled water for 28 days demonstrated controlled and differential release behavior governed by polymer swelling and matrix relaxation processes. Phosphate exhibited a maximum release concentration of 0.398 mg/L on day 7, followed by a gradual decrease to 0.058 mg/L by day 28. In contrast, nitrogen release occurred more gradually, reaching a maximum concentration of approximately 3.08 mg/L on day 14 before declining at later stages. These results indicate that the MCC-g-PMA/PDMU–KP copolymer provides sustained nutrient release with distinct release maxima for phosphorus and nitrogen, highlighting its potential as a cellulose-based slow-release fertilizer designed to improve nutrient use efficiency and reduce nutrient losses, derived from locally available coconut husk waste.
Rational Design of Cyanopyridine Derivatives as PIM-1 Kinase Inhibitors: In Silico Studies of QSAR, ADMET, and Interaction Analysis Baari, Muhamad Jalil; Salim, Salim; Mbuli, Firnayanti
Jurnal Kimia Sains dan Aplikasi Vol 29, No 2 (2026): Volume 29 Issue 2 Year 2026
Publisher : Chemistry Department, Faculty of Sciences and Mathematics, Diponegoro University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.14710/jksa.29.2.82-100

Abstract

Breast cancer is one of the most prevalent diseases among women and ranks among the top five leading causes of cancer-related deaths worldwide. Current therapeutic approaches remain suboptimal in addressing the highly aggressive progression of cancer cells. A simple method to initiate the drug discovery process is Quantitative Structure-Activity Relationship (QSAR) analysis. Previous experimental studies have reported that cyanopyridine derivatives exhibit potent inhibitory effects on PIM-1 kinase, a key regulator in MCF-7 human breast cancer cells. In this study, we performed QSAR analysis on structurally modified cyanopyridine derivatives to design novel anti-breast cancer agents. The research methodology included: (1) molecular geometry optimization using the PM3 semi-empirical method, (2) calculation of QSAR descriptors (hydrophobic, electronic, and steric parameters), and (3) rational molecular design based on the derived QSAR model. Optimizations and calculations were performed using HyperChem software. Multiple Linear Regression (MLR) analysis and external validation generated the best QSAR equation for Model 1: log (1/IC50) = 151.273 + 1884.726qC1 − 4663.478qC4 + 5431.564qC5 + 1501.074qN7 + 592.015qO10. This model exhibits better core statistical metrics, with an R = 0.868, R2 = 0.753, SEE = 0.272, R2ext = 0.9342, and Q2ext = 0.8717. In addition, statistical parameters of the Y-scrambling test indicate the robustness of the best QSAR model (average Rscramble = 0.3881; average R2scramble = 0.1558). A promising drug candidate was identified based on antiproliferative activity predicted by the best QSAR model. A subsequent in silico evaluation comprehensively assessed their pharmacokinetic and toxicity profiles. The results revealed that synthesized and designed derivatives successfully satisfied most critical pharmaceutical criteria. The pharmacokinetic profile of this compound was comparable to the native ligand (VRV), as well as established reference drugs like tamoxifen and doxorubicin. 2-[4-(5-Cyano-6’-fluoro-1-methyl-6-oxo-1,6-dihydro-[2,3’]bipyridinyl-4-yl)-2-methoxy-phenoxy]-N-phenyl-acetamide (8M) was considered the best potential drug candidate due to its high anti-breast cancer efficacy and relatively low toxicity. The molecular docking study demonstrates that the binding affinity of the designed cyanopyridine derivatives for the PIM-1 kinase receptor was in the range of −9.5 to −9.7 kcal·mol−1, which is comparable to that of doxorubicin (10.0 kcal·mol−1). Moreover, these values surpass the binding affinity of the native ligand (9.2 kcal·mol−1) and tamoxifen (8.0 kcal·mol−1). This finding was further corroborated by molecular dynamics simulations, which demonstrated the stability of the interactions. Therefore, these designed compounds have potential as novel anti-breast cancer drugs.

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